(1S,3S,6R,7S,9R,10S,12R,15R,16R,18S,20R,21S)-11,11-bis(hydroxymethyl)-20-methoxy-7,15,16,21-tetramethyl-19-oxahexacyclo[19.2.1.01,18.03,16.06,15.07,12]tetracos-4-ene-9,10-diol
| Internal ID | 2a14caea-ecf5-45b5-af15-b57c3002fa2e |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 12-hydroxysteroids > 12-beta-hydroxysteroids |
| IUPAC Name | (1S,3S,6R,7S,9R,10S,12R,15R,16R,18S,20R,21S)-11,11-bis(hydroxymethyl)-20-methoxy-7,15,16,21-tetramethyl-19-oxahexacyclo[19.2.1.01,18.03,16.06,15.07,12]tetracos-4-ene-9,10-diol |
| SMILES (Canonical) | CC12CCC3(C1)CC4C=CC5C(C4(CC3OC2OC)C)(CCC6C5(CC(C(C6(CO)CO)O)O)C)C |
| SMILES (Isomeric) | C[C@]12CC[C@@]3(C1)C[C@H]4C=C[C@H]5[C@]([C@@]4(C[C@@H]3O[C@H]2OC)C)(CC[C@@H]6[C@@]5(C[C@H]([C@H](C6(CO)CO)O)O)C)C |
| InChI | InChI=1S/C30H48O6/c1-25-10-11-29(15-25)12-18-6-7-20-26(2)13-19(33)23(34)30(16-31,17-32)21(26)8-9-27(20,3)28(18,4)14-22(29)36-24(25)35-5/h6-7,18-24,31-34H,8-17H2,1-5H3/t18-,19-,20-,21-,22+,23-,24-,25+,26-,27-,28-,29+/m1/s1 |
| InChI Key | FDDBJIJIYCDAKQ-XNNMAGMHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H48O6 |
| Molecular Weight | 504.70 g/mol |
| Exact Mass | 504.34508925 g/mol |
| Topological Polar Surface Area (TPSA) | 99.40 Ų |
| XlogP | 4.00 |
| There are no found synonyms. |
![2D Structure of (1S,3S,6R,7S,9R,10S,12R,15R,16R,18S,20R,21S)-11,11-bis(hydroxymethyl)-20-methoxy-7,15,16,21-tetramethyl-19-oxahexacyclo[19.2.1.01,18.03,16.06,15.07,12]tetracos-4-ene-9,10-diol](https://plantaedb.com/storage/docs/compounds/2023/11/6225d640-873d-11ee-8bed-3794ebee470b.jpg "2D Structure of (1S,3S,6R,7S,9R,10S,12R,15R,16R,18S,20R,21S)-11,11-bis(hydroxymethyl)-20-methoxy-7,15,16,21-tetramethyl-19-oxahexacyclo[19.2.1.01,18.03,16.06,15.07,12]tetracos-4-ene-9,10-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.05% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.88% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.97% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.49% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.06% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.76% | 85.14% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.18% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.05% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.07% | 91.07% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.53% | 92.94% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.11% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.18% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.06% | 92.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.63% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| Phlomoides hamosa |
| PubChem | 162957886 |
| LOTUS | LTS0088033 |
| wikiData | Q104993527 |